return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for C4H6O2 (2,3-Butanedione) 1Ag C2H

1910171554
InChI=1S/C4H6O2/c1-3(5)4(2)6/h1-2H3 INChIKey=QSJXEFYPDANLFS-UHFFFAOYSA-N

mPW1PW91/cc-pVDZ


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0793 0.7671 0.0000   0.7679 0.0713 0.0000
C2 0.0793 -0.7671 0.0000   -0.7679 -0.0713 0.0000
C3 1.1899 1.5639 0.0000   1.3029 1.4711 0.0000
C4 -1.1899 -1.5639 0.0000   -1.3029 -1.4711 0.0000
O5 -1.1899 1.2486 0.0000   1.4560 -0.9246 0.0000
O6 1.1899 -1.2486 0.0000   -1.4560 0.9246 0.0000
H7 0.9577 2.6338 0.0000   2.3975 1.4512 0.0000
H8 -0.9577 -2.6338 0.0000   -2.3975 -1.4512 0.0000
H9 1.7971 1.2998 0.8777   0.9259 2.0154 0.8777
H10 1.7971 1.2998 -0.8777   0.9259 2.0154 -0.8777
H11 -1.7971 -1.2998 0.8777   -0.9259 -2.0154 0.8777
H12 -1.7971 -1.2998 -0.8777   -0.9259 -2.0154 -0.8777
Atom - Atom Distances (Å)
  C1 C2 C3 C4 O5 O6 H7 H8 H9 H10 H11 H12
C1 1.5424 1.4986 2.5821 1.2105 2.3821 2.1354 3.5125 2.1389 2.1389 2.8273 2.8273
C2 1.5424 2.5821 1.4986 2.3821 1.2105 3.5125 2.1354 2.8273 2.8273 2.1389 2.1389
C3 1.4986 2.5821 3.9302 2.4006 2.8125 1.0948 4.7151 1.0994 1.0994 4.2301 4.2301
C4 2.5821 1.4986 3.9302 2.8125 2.4006 4.7151 1.0948 4.2301 4.2301 1.0994 1.0994
O5 1.2105 2.3821 2.4006 2.8125 3.4496 2.5556 3.8893 3.1137 3.1137 2.7629 2.7629
O6 2.3821 1.2105 2.8125 2.4006 3.4496 3.8893 2.5556 2.7629 2.7629 3.1137 3.1137
H7 2.1354 3.5125 1.0948 4.7151 2.5556 3.8893 5.6050 1.8040 1.8040 4.8819 4.8819
H8 3.5125 2.1354 4.7151 1.0948 3.8893 2.5556 5.6050 4.8819 4.8819 1.8040 1.8040
H9 2.1389 2.8273 1.0994 4.2301 3.1137 2.7629 1.8040 4.8819 1.7554 4.4358 4.7705
H10 2.1389 2.8273 1.0994 4.2301 3.1137 2.7629 1.8040 4.8819 1.7554 4.7705 4.4358
H11 2.8273 2.1389 4.2301 1.0994 2.7629 3.1137 4.8819 1.8040 4.4358 4.7705 1.7554
H12 2.8273 2.1389 4.2301 1.0994 2.7629 3.1137 4.8819 1.8040 4.7705 4.4358 1.7554
Maximum atom distance is 5.6050Å between atoms H7 and H8.
picture of 2,3-Butanedione
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C4 116.217 C1 C2 O6 119.341
C2 C1 C3 116.217 C2 C1 O5 119.341
C3 C1 O5 124.442 C4 C2 O6 124.442
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H7 109.876 C1 C3 H9 109.880
C1 C3 H10 109.880 C2 C4 H8 109.876
C2 C4 H11 109.880 C2 C4 H12 109.880
H7 C3 H9 110.599 H7 C3 H10 110.599
H8 C4 H11 110.599 H8 C4 H12 110.599
H9 C3 H10 105.939 H11 C4 H12 105.939

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.